Hi Amber community,
After successful building of amber20 and ambertools22 (thanks to David),
then the test returned;
2685 file comparisons passed
4 file comparisons failed (2 of which can be ignored)
0 tests experienced errors
So I checked the .diff file, however, I'm not sure if this error can be
ignored or need to be addressed. (I only copied here the possible FAILURE
that is not (ignored).
possible FAILURE: check
/home/matthew/Amber/amber22///AmberTools/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.dif
/home/matthew/Amber/amber22/AmberTools/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue
6c6
< 3 7 4.63 1.13 12.69 0.81
17.32 1.91 -3.33 0.41 -3.26 0.40 -6.59
0.47 8.88 1.61 -7.44 2.08 1.44 1.72
10.19 1.05 1.99 2.96 12.18 2.74
-4.34 1.06 -3.17 1.62 -7.50 1.08 0.02
0.01 0. 0. 0.02 0.01 -4.31 1.07
-3.17 1.62 -7.48 1.08 5.87 0.39 -1.17
1.35 4.70 1.72 -3.19 0.70 -0.59 0.74
-3.78 0.65 -3.17 0.71 -0.59 0.74
-3.76 0.66 7.01 0.62 *1.41 * 2.29 8.42
2.49
> 3 7 4.63 1.13 12.69 0.81
17.32 1.91 -3.33 0.41 -3.26 0.40 -6.59
0.47 8.88 1.61 -7.44 2.08 1.44 1.72
10.19 1.05 1.99 2.96 12.18 2.74
-4.34 1.06 -3.17 1.62 -7.50 1.08 0.02
0.01 0. 0. 0.02 0.01 -4.31 1.07
-3.17 1.62 -7.48 1.08 5.87 0.39 -1.17
1.35 4.70 1.72 -3.19 0.70 -0.59 0.74
-3.78 0.65 -3.17 0.71 -0.59 0.74
-3.76 0.66 7.01 0.62 * 1.40* 2.29 8.42
2.49
### Maximum absolute error in matching lines = 1.00e-02 at line 6 field 65
### Maximum relative error in matching lines = 7.14e-03 at line 6 field 65
____________________________________________________________
possible FAILURE: check nve.out.dif
/home/matthew/Amber/amber22/test/pgm_512wat
189c189
< Etot = *0.0156* EKtot = 3.2681 EPtot =
3.2825
> Etot = *0.0175* EKtot = 3.2681 EPtot =
3.2825
### Maximum absolute error in matching lines = 1.90e-03 at line 189 field 3
### Maximum relative error in matching lines = 1.22e-01 at line 189 field 3
To my judgement, they look like rounding errors so I continue to build with
cuda and the test returned;
242 file comparisons passed
7 file comparisons failed (1 of which can be ignored)
0 tests experienced errors
When I checked at the diff file I could not justify the errors as they seem
to be more than rounding errors to me. Diff file is attached.
Can you please help me verify my build.
Best regards,
Matthew
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Received on Thu Aug 04 2022 - 13:36:48 PDT
